About 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) (PubChem CID 58594634) has the molecular formula C40H41F3NOZr
and a molecular weight of 699.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+).
Molecular Properties
| Compound Name | 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) |
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| PubChem CID | 58594634 |
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| Molecular Formula | C40H41F3NOZr |
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| Molecular Weight | 699.99 g/mol |
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| Exact Mass | 698.22 |
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| IUPAC Name | 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) |
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| SMILES | CC(C)(C)c1cc(-c2cccc(-c3[c-]ccc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3] |
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| InChI | InChI=1S/C26H27F3NO.2C7H7.Zr/c1-24(2,3)18-14-19(23(31)20(15-18)25(4,5)6)22-12-8-11-21(30-22)16-9-7-10-17(13-16)26(27,28)29;2*1-7-5-3-2-4-6-7;/h7-8,10-15,31H,1-6H3;2*2-6H,1H2;/q3*-1;+3 |
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| InChIKey | CWDSHKUZJQKEPW-UHFFFAOYSA-N |
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| XLogP | 11.27 |
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| TPSA | 33.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 699.99 |
| LogP ≤ 5 | 11.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
The IUPAC name of 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) (CID 58594634) is 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+).
What is the SMILES notation for 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
The canonical SMILES for 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) is CC(C)(C)c1cc(-c2cccc(-c3[c-]ccc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
The InChIKey is CWDSHKUZJQKEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3NO.2C7H7.Zr/c1-24(2,3)18-14-19(23(31)20(15-18)25(4,5)6)22-12-8-11-21(30-22)16-9-7-10-17(13-16)26(27,28)29;2*1-7-5-3-2-4-6-7;/h7-8,10-15,31H,1-6H3;2*2-6H,1H2;/q3*-1;+3.
What are the key properties of 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) has a molecular weight of 699.99 g/mol, XLogP of 11.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 58594634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).